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ASINEX-ZINC00802392

 MMsINC code: MMs00170796
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H26N2O4S/c1-17(18-8-4-2-5-9-18)22-28(25,26)20-12-10-19(11-13-20)27-16-21(24)23-14-6-3-7-15-23/h2,4-5,8-13,17,22H,3,6-7,14-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.18908  SlogP: 3.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875578  Sterimol/B1: 2.18572  Sterimol/B2: 4.85156  Sterimol/B3: 6.33482
  Sterimol/B4: 6.99178  Sterimol/L: 18.3546 
 
 Surface and Volume Properties
  Accessible surface: 687.475  Positive charged surface: 422.539  Negative charged surface: 264.936  Volume: 380.375
  Hydrophobic surface: 554.608  Hydrophilic surface: 132.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.